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Epigallocatechin Gallate

E3L045332
Internal ID: BDB045332
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09472 Dock with Q92630 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB045332/BDB045332.sdf
Basic Properties
Compound ID
E3L045332
Internal ID
BDB045332
Molecular formula
C22H18O11
Molecular weight
458.375000
Exact mass
458.084911
XLogP
2.2332
TPSA
197.3700
HBA / HBD
11 / 8
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 2004.00000000 nM
8 activity record(s) imported
InChIKey
WMBWREPUVVBILR-WIYYLYMNSA-N
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Aliases
BDBM50070942 (preferred) Epigallocatechin Gallate (source_name) BDBM50070942 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50070942 medium
; target=Polycomb protein EED
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50070942 medium
; target=Histone acetyltransferase p300
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50070942 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50070942 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50070942 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50070942 Open - 10.7270/Q2DN4921; 10.1021/acs.jmedchem.5b01502; 10.1016/j.ejmech.2019.05.078; 10.7270/Q2X92GJT PMID: 35093670; 26701186; 31195169; 36876904
PubChem CID65064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045332/BDB045332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045332/BDB045332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045332/BDB045332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045332/BDB045332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045332/BDB045332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50070942 IC50 50000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50070942 IC50 50000 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50070942 IC50 2004 nM Low DOI: 10.7270/Q2X92GJT
PMID: 36876904 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50070942 IC50 60000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50070942 IC50 60000 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50070942 IC50 30000 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50070942 IC50 30000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50070942 Kd 15100 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1